(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-6-amino-hexanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-5-[[(1R)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-2-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-5-amino-1-[[(1S)-2-amino-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamoyl]pentyl]carbamoyl]-4-oxo-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-hydroxy-4-oxo-butyl]carbamoyl]-4-guanidino-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-4-hydroxy-4-oxo-butyl]carbamoyl]-3-oxo-propyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamoyl]pentyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-hydroxy-3-oxo-propyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid

ID: ALA4283002

PubChem CID: 145982254

Max Phase: Preclinical

Molecular Formula: C156H257N49O46S3

Molecular Weight: 3651.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C156H257N49O46S3/c1-76(2)59-105(196-146(243)108(62-79(7)8)195-134(231)93(34-22-26-54-160)185-151(248)114(72-207)203-150(247)112(67-123(220)221)201-141(238)103(50-58-254-16)192-153(250)115(73-252)204-139(236)100(41-47-121(216)217)188-137(234)97(38-44-117(162)210)186-130(227)90(179-84(14)208)31-19-23-51-157)143(240)177-81(11)126(223)180-102(49-57-253-15)140(237)182-92(33-21-25-53-159)135(232)199-110(65-87-70-170-75-175-87)148(245)191-99(40-46-120(214)215)138(235)200-111(66-118(163)211)149(246)190-98(39-45-119(212)213)129(226)176-82(12)127(224)194-106(60-77(3)4)145(242)198-109(63-85-68-173-89-30-18-17-29-88(85)89)147(244)184-95(36-28-56-172-156(167)168)132(229)189-101(42-48-122(218)219)142(239)205-124(80(9)10)154(251)178-83(13)128(225)202-113(71-206)152(249)197-107(61-78(5)6)144(241)183-94(35-27-55-171-155(165)166)131(228)187-96(37-43-116(161)209)136(233)181-91(32-20-24-52-158)133(230)193-104(125(164)222)64-86-69-169-74-174-86/h17-18,29-30,68-70,74-83,90-115,124,173,206-207,252H,19-28,31-67,71-73,157-160H2,1-16H3,(H2,161,209)(H2,162,210)(H2,163,211)(H2,164,222)(H,169,174)(H,170,175)(H,176,226)(H,177,240)(H,178,251)(H,179,208)(H,180,223)(H,181,233)(H,182,237)(H,183,241)(H,184,244)(H,185,248)(H,186,227)(H,187,228)(H,188,234)(H,189,229)(H,190,246)(H,191,245)(H,192,250)(H,193,230)(H,194,224)(H,195,231)(H,196,243)(H,197,249)(H,198,242)(H,199,232)(H,200,235)(H,201,238)(H,202,225)(H,203,247)(H,204,236)(H,205,239)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H,220,221)(H4,165,166,171)(H4,167,168,172)/t81-,82-,83-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,124-/m0/s1

Standard InChI Key:  GNYVKABJHDEJHD-KCZMJZOZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4283002

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3651.27

Molecular Weight (Monoisotopic): 3648.8439

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Ran X, Burchfiel ET, Dong B, Rettko NJ, Dunyak BM, Shao H, Thiele DJ, Gestwicki JE..  (2018)  Rational design and screening of peptide-based inhibitors of heat shock factor 1 (HSF1).,  26  (19): [PMID:29661622] [10.1016/j.bmc.2018.04.018]

Source

Source(1):

• Scientific Literature